Electronic structure of transition metal β-diketonates with an open d-shell

Abstract

The electronic structure of β-diketonates of transition d5 and d7 metals - bis-acetylacetonates of manganese and cobalt (Mn(acac)2 and Co(acac)2) has been studied. In this paper, the effectiveness of the application of DFT methods for the description of the electronic structure of metal-open-shell complexes is shown. We assigned the bands of the UV photoelectron spectra of the high-spin bis-chelate complexes of Co (II) and Mn (II) to the spin-orbitals obtained from the calculation using the δ values determined earlier for nickel compounds. The possibility of application of the method of assigning spectra using DFA defects for similar objects is shown.